ethyl 3,4-dibutylbenzoate

C17H26O2 — CID 166060053

IUPACethyl 3,4-dibutylbenzoate
SMILESCCCCc1ccc(C(=O)OCC)cc1CCCC
InChIInChI=1S/C17H26O2/c1-4-7-9-14-11-12-16(17(18)19-6-3)13-15(14)10-8-5-2/h11-13H,4-10H2,1-3H3
InChIKeyZAOXZQJBYBAAJI-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.55
Rot. Bonds8

About ethyl 3,4-dibutylbenzoate

ethyl 3,4-dibutylbenzoate (PubChem CID 166060053) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 3,4-dibutylbenzoate.

Molecular Properties

Compound Nameethyl 3,4-dibutylbenzoate
PubChem CID166060053
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 3,4-dibutylbenzoate
SMILESCCCCc1ccc(C(=O)OCC)cc1CCCC
InChIInChI=1S/C17H26O2/c1-4-7-9-14-11-12-16(17(18)19-6-3)13-15(14)10-8-5-2/h11-13H,4-10H2,1-3H3
InChIKeyZAOXZQJBYBAAJI-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 3-(dimethylamino)-4-pentylbenzoate
CID 70815277
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 3-butyl-1-methylindole-5-carboxylate
CID 21086101
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dibutylbenzoate?
The IUPAC name of ethyl 3,4-dibutylbenzoate (CID 166060053) is ethyl 3,4-dibutylbenzoate.
What is the SMILES notation for ethyl 3,4-dibutylbenzoate?
The canonical SMILES for ethyl 3,4-dibutylbenzoate is CCCCc1ccc(C(=O)OCC)cc1CCCC.
What is the InChIKey of ethyl 3,4-dibutylbenzoate?
The InChIKey is ZAOXZQJBYBAAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-7-9-14-11-12-16(17(18)19-6-3)13-15(14)10-8-5-2/h11-13H,4-10H2,1-3H3.
What are the key properties of ethyl 3,4-dibutylbenzoate?
ethyl 3,4-dibutylbenzoate has a molecular weight of 262.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dibutylbenzoate is sourced from PubChem (CID 166060053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).